but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione

C29H35N5O7 — CID 70202405

IUPACbut-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCn2c(=O)c(C)cn(Cc3ccccn3)c2=O)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N5O3.C4H4O4/c1-20-18-29(19-21-8-5-6-11-26-21)25(32)30(24(20)31)13-7-12-27-14-16-28(17-15-27)22-9-3-4-10-23(22)33-2;5-3(6)1-2-4(7)8/h3-6,8-11,18H,7,12-17,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZPLGYKDUCAHLKQ-UHFFFAOYSA-N
MW565.63 g/mol
LogP1.69
Rot. Bonds10

About but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione

but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione (PubChem CID 70202405) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Namebut-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
PubChem CID70202405
Molecular FormulaC29H35N5O7
Molecular Weight565.63 g/mol
Exact Mass565.25
IUPAC Namebut-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCn2c(=O)c(C)cn(Cc3ccccn3)c2=O)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N5O3.C4H4O4/c1-20-18-29(19-21-8-5-6-11-26-21)25(32)30(24(20)31)13-7-12-27-14-16-28(17-15-27)22-9-3-4-10-23(22)33-2;5-3(6)1-2-4(7)8/h3-6,8-11,18H,7,12-17,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZPLGYKDUCAHLKQ-UHFFFAOYSA-N
XLogP1.69
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione (CID 70202405) is but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCCn2c(=O)c(C)cn(Cc3ccccn3)c2=O)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is ZPLGYKDUCAHLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C4H4O4/c1-20-18-29(19-21-8-5-6-11-26-21)25(32)30(24(20)31)13-7-12-27-14-16-28(17-15-27)22-9-3-4-10-23(22)33-2;5-3(6)1-2-4(7)8/h3-6,8-11,18H,7,12-17,19H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione?
but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 565.63 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70202405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).